MassBank Record: AC000140



 Fusarenone-X; LC-ESI-ITFT; MS2; CE=10; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000140
RECORD_TITLE: Fusarenone-X; LC-ESI-ITFT; MS2; CE=10; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, J. David Miller, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, Justin B., and Mark W. Sumarah. Analytical and bioanalytical chemistry 408.12 (2016): 3083-3091.
COMMENT: CONFIDENCE commercial standard

CH$NAME: Fusarenone-X CH$NAME: (3beta,4alpha,7alpha)-3,7,15-Trihydroxy-8-oxo-12,13-epoxytrichothec-9-en-4-yl acetate CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C17H22O8 CH$EXACT_MASS: 354.13145 CH$SMILES: CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)CO CH$IUPAC: InChI=1S/C17H22O8/c1-7-4-9-16(5-18,12(22)10(7)20)15(3)13(24-8(2)19)11(21)14(25-9)17(15)6-23-17/h4,9,11-14,18,21-22H,5-6H2,1-3H3/t9-,11-,12-,13-,14-,15-,16-,17+/m1/s1 CH$LINK INCHIKEY: XGCUCFKWVIWWNW-CAYGJDLQSA-N CH$LINK: CAS 23255-69-8 CH$LINK: PUBCHEM CID:304599 CH$LINK: CHEMSPIDER 269377 CH$LINK: KNAPSACK C00012634
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW GRADIENT 00:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1 AC$CHROMATOGRAPHY: RETENTION_TIME 2.55 AC$CHROMATOGRAPHY: NAPS_RTI 495 AC$CHROMATOGRAPHY: Solvent A H2O 0.1% FA AC$CHROMATOGRAPHY: Solvent B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 355.137 MS$FOCUSED_ION: PRECURSOR_M/Z 355.1382 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-0a6s-0394000000-9b5b79a964608a410b57 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 99.044 C5H7O2+ -0.57 125.0593 C7H9O2+ -3.26 137.0591 C8H9O2+ -4.44 153.0538 C8H9O3+ -5.34 163.0746 C10H11O2+ -4.66 165.0903 C10H13O2+ -4.31 175.0745 C11H11O2+ -4.91 177.0901 C11H13O2+ -5.15 189.0901 C12H13O2+ -4.82 191.0694 C11H11O3+ -4.55 193.0851 C11H13O3+ -4.26 201.0901 C13H13O2+ -4.54 203.1058 C13H15O2+ -4.25 205.085 C12H13O3+ -4.5 213.0901 C14H13O2+ -4.28 217.0849 C13H13O3+ -4.71 219.1006 C13H15O3+ -4.45 223.0953 C12H15O4+ -5.31 229.0849 C14H13O3+ -4.46 231.1004 C14H15O3+ -5.08 235.0952 C13H15O4+ -5.46 241.0848 C15H13O3+ -4.65 247.0953 C14H15O4+ -4.79 259.0953 C15H15O4+ -4.57 277.1057 C15H17O5+ -4.86 289.1058 C16H17O5+ -4.31 295.1162 C15H19O6+ -4.77 307.1161 C16H19O6+ -4.91 319.1166 C17H19O6+ -3.16 337.1265 C17H21O7+ -4.95 355.137 C17H23O8+ -4.88 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 99.0441 6794117.0 82 125.0597 3021742.75 36 137.0597 20685466.0 254 153.0546 3506499.0 42 163.0754 3731721.0 45 165.091 4342909.0 52 175.0754 24569316.0 302 177.091 7868878.5 96 189.091 6991376.5 85 191.0703 6055243.5 73 193.0859 7087348.5 86 201.091 9684728.0 118 203.1067 3090248.5 37 205.0859 23530940.0 289 213.091 4898149.0 59 217.0859 13007935.0 159 219.1016 8589837.0 104 223.0965 14137700.0 173 229.0859 29712762.0 365 231.1016 10758784.0 131 235.0965 2770550.5 33 241.0859 3319437.0 39 247.0965 50190356.0 618 259.0965 20245678.0 248 277.107 36309216.0 446 289.107 3406003.0 41 295.1176 20285644.0 249 307.1176 3202110.5 38 319.1176 2934869.0 35 337.1282 32404246.0 398 355.1387 81079416.0 999 //